methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate

C20H20O7 — CID 101086562

IUPACmethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
SMILESCOC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21
InChIInChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3
InChIKeyTYPIZZRULGLJID-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate

methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate (PubChem CID 101086562) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
PubChem CID101086562
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate
SMILESCOC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21
InChIInChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3
InChIKeyTYPIZZRULGLJID-UHFFFAOYSA-N
XLogP2.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The IUPAC name of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate (CID 101086562) is methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The canonical SMILES for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate is COC(=O)C1(c2c(OC)cc(OC)cc2OC)C(=O)COc2ccccc21.
What is the InChIKey of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
The InChIKey is TYPIZZRULGLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-23-12-9-15(24-2)18(16(10-12)25-3)20(19(22)26-4)13-7-5-6-8-14(13)27-11-17(20)21/h5-10H,11H2,1-4H3.
What are the key properties of methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate?
methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(2,4,6-trimethoxyphenyl)chromene-4-carboxylate is sourced from PubChem (CID 101086562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).